Focused On-demand Library for Protein disulfide isomerase CRELD1

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior activity, selectivity and safety.

Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed by our partner Reaxense.

The library features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.

We use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance activity and selectivity.

Our library distinguishes itself through several key aspects:

The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.
The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.
The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.
In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's success.

partner

Reaxense

upacc

Q96HD1

UPID:

CREL1_HUMAN

Alternative names:

Cysteine-rich with EGF-like domain protein 1

Alternative UPACC:

Q96HD1; A8MX90; B2RAA9; Q6I9X5; Q8NFT4; Q9Y409

Background:

Protein disulfide isomerase CRELD1, also known as Cysteine-rich with EGF-like domain protein 1, plays a crucial role in protein folding through its isomerase activity. By promoting the localization of acetylcholine receptors to the plasma membrane, CRELD1 is pivotal in cellular signaling and communication.

Therapeutic significance:

CRELD1's association with Atrioventricular septal defect 2, a congenital heart malformation, underscores its potential as a therapeutic target. Understanding CRELD1's role could pave the way for innovative treatments for heart defects, enhancing patient outcomes.